3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 353300
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(onc1C)C(NC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-14(16-19-11(3)24-26-16)21-17(25)20-13-7-5-12(6-8-13)9-15-18-10(2)22-23-15/h5-8,14H,4,9H2,1-3H3,(H,18,22,23)(H2,20,21,25)
• InChIKey: RPZQVGKJQFCLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241503
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4924042
• LogD (pH = 7.4): 1.4952021
• Log P: 1.4952928
• 摩尔折射率: 99.4667 cm^3
• 极化性: 35.610626 Å^3
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.43
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 6